USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 275 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -112:sc= 0.0309 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 1.25 (180deg=1.21) USER MOD Single : A 14 THR OG1 : rot 91:sc= 0.491 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 150:sc= -0.115 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0.792 K(o=0.79,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.755 -12.622 -3.103 1.00 0.00 N ATOM 2 CA GLY A 1 -13.779 -13.583 -3.665 1.00 0.00 C ATOM 3 C GLY A 1 -12.736 -12.883 -4.524 1.00 0.00 C ATOM 4 O GLY A 1 -13.019 -11.854 -5.139 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.630 -12.563 -2.072 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.601 -11.684 -3.525 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.721 -12.943 -3.317 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.284 -14.117 -2.854 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.304 -14.328 -4.263 1.00 0.00 H new ATOM 10 N SER A 2 -11.524 -13.443 -4.599 1.00 0.00 N ATOM 11 CA SER A 2 -10.343 -12.824 -5.240 1.00 0.00 C ATOM 12 C SER A 2 -10.478 -12.574 -6.752 1.00 0.00 C ATOM 13 O SER A 2 -9.761 -11.734 -7.300 1.00 0.00 O ATOM 14 CB SER A 2 -9.106 -13.699 -4.994 1.00 0.00 C ATOM 15 OG SER A 2 -8.945 -13.984 -3.609 1.00 0.00 O ATOM 0 H SER A 2 -11.325 -14.364 -4.207 1.00 0.00 H new ATOM 0 HA SER A 2 -10.248 -11.842 -4.777 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.200 -14.631 -5.551 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.218 -13.191 -5.369 1.00 0.00 H new ATOM 0 HG SER A 2 -8.151 -14.544 -3.480 1.00 0.00 H new ATOM 21 N SER A 3 -11.406 -13.257 -7.429 1.00 0.00 N ATOM 22 CA SER A 3 -11.719 -13.067 -8.859 1.00 0.00 C ATOM 23 C SER A 3 -12.593 -11.831 -9.152 1.00 0.00 C ATOM 24 O SER A 3 -12.805 -11.492 -10.321 1.00 0.00 O ATOM 25 CB SER A 3 -12.404 -14.323 -9.416 1.00 0.00 C ATOM 26 OG SER A 3 -11.619 -15.483 -9.169 1.00 0.00 O ATOM 0 H SER A 3 -11.979 -13.978 -6.991 1.00 0.00 H new ATOM 0 HA SER A 3 -10.764 -12.894 -9.355 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.386 -14.440 -8.958 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.564 -14.209 -10.488 1.00 0.00 H new ATOM 0 HG SER A 3 -12.076 -16.271 -9.531 1.00 0.00 H new ATOM 32 N GLY A 4 -13.124 -11.165 -8.117 1.00 0.00 N ATOM 33 CA GLY A 4 -13.968 -9.968 -8.229 1.00 0.00 C ATOM 34 C GLY A 4 -13.204 -8.664 -8.514 1.00 0.00 C ATOM 35 O GLY A 4 -11.996 -8.659 -8.774 1.00 0.00 O ATOM 0 H GLY A 4 -12.973 -11.453 -7.150 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.696 -10.127 -9.024 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.529 -9.849 -7.302 1.00 0.00 H new ATOM 39 N SER A 5 -13.919 -7.536 -8.446 1.00 0.00 N ATOM 40 CA SER A 5 -13.349 -6.191 -8.630 1.00 0.00 C ATOM 41 C SER A 5 -12.305 -5.851 -7.552 1.00 0.00 C ATOM 42 O SER A 5 -12.407 -6.303 -6.406 1.00 0.00 O ATOM 43 CB SER A 5 -14.465 -5.141 -8.662 1.00 0.00 C ATOM 44 OG SER A 5 -13.955 -3.899 -9.120 1.00 0.00 O ATOM 0 H SER A 5 -14.922 -7.528 -8.260 1.00 0.00 H new ATOM 0 HA SER A 5 -12.829 -6.182 -9.588 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.270 -5.475 -9.316 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.892 -5.022 -7.666 1.00 0.00 H new ATOM 0 HG SER A 5 -14.676 -3.236 -9.138 1.00 0.00 H new ATOM 50 N SER A 6 -11.275 -5.082 -7.926 1.00 0.00 N ATOM 51 CA SER A 6 -10.071 -4.798 -7.116 1.00 0.00 C ATOM 52 C SER A 6 -9.302 -6.048 -6.636 1.00 0.00 C ATOM 53 O SER A 6 -8.548 -5.986 -5.663 1.00 0.00 O ATOM 54 CB SER A 6 -10.377 -3.817 -5.968 1.00 0.00 C ATOM 55 OG SER A 6 -10.959 -2.619 -6.467 1.00 0.00 O ATOM 0 H SER A 6 -11.251 -4.620 -8.835 1.00 0.00 H new ATOM 0 HA SER A 6 -9.378 -4.307 -7.800 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.055 -4.286 -5.254 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.459 -3.583 -5.429 1.00 0.00 H new ATOM 0 HG SER A 6 -11.147 -2.011 -5.721 1.00 0.00 H new ATOM 61 N GLY A 7 -9.465 -7.189 -7.322 1.00 0.00 N ATOM 62 CA GLY A 7 -8.754 -8.443 -7.029 1.00 0.00 C ATOM 63 C GLY A 7 -7.243 -8.380 -7.297 1.00 0.00 C ATOM 64 O GLY A 7 -6.465 -9.059 -6.622 1.00 0.00 O ATOM 0 H GLY A 7 -10.107 -7.268 -8.111 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.917 -8.706 -5.984 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.186 -9.243 -7.630 1.00 0.00 H new ATOM 68 N ILE A 8 -6.817 -7.524 -8.234 1.00 0.00 N ATOM 69 CA ILE A 8 -5.408 -7.170 -8.467 1.00 0.00 C ATOM 70 C ILE A 8 -5.045 -5.982 -7.564 1.00 0.00 C ATOM 71 O ILE A 8 -5.722 -4.949 -7.578 1.00 0.00 O ATOM 72 CB ILE A 8 -5.144 -6.870 -9.961 1.00 0.00 C ATOM 73 CG1 ILE A 8 -5.592 -8.012 -10.905 1.00 0.00 C ATOM 74 CG2 ILE A 8 -3.659 -6.541 -10.196 1.00 0.00 C ATOM 75 CD1 ILE A 8 -4.960 -9.387 -10.638 1.00 0.00 C ATOM 0 H ILE A 8 -7.457 -7.046 -8.868 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.768 -8.015 -8.212 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.755 -6.001 -10.207 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.675 -8.111 -10.836 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.364 -7.721 -11.930 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.495 -6.333 -11.253 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.383 -5.666 -9.607 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.046 -7.390 -9.894 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.345 -10.110 -11.357 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.877 -9.316 -10.739 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.209 -9.712 -9.628 1.00 0.00 H new ATOM 87 N LEU A 9 -3.991 -6.133 -6.758 1.00 0.00 N ATOM 88 CA LEU A 9 -3.626 -5.177 -5.707 1.00 0.00 C ATOM 89 C LEU A 9 -2.865 -3.951 -6.241 1.00 0.00 C ATOM 90 O LEU A 9 -2.141 -4.022 -7.238 1.00 0.00 O ATOM 91 CB LEU A 9 -2.796 -5.870 -4.606 1.00 0.00 C ATOM 92 CG LEU A 9 -3.343 -7.199 -4.054 1.00 0.00 C ATOM 93 CD1 LEU A 9 -2.546 -7.615 -2.819 1.00 0.00 C ATOM 94 CD2 LEU A 9 -4.818 -7.138 -3.658 1.00 0.00 C ATOM 0 H LEU A 9 -3.359 -6.932 -6.817 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.564 -4.813 -5.288 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.796 -6.052 -4.999 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.690 -5.175 -3.773 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.242 -7.920 -4.865 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.938 -8.556 -2.433 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.497 -7.742 -3.088 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.633 -6.844 -2.053 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.133 -8.110 -3.278 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.956 -6.384 -2.883 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.418 -6.877 -4.530 1.00 0.00 H new ATOM 106 N LEU A 10 -2.996 -2.835 -5.524 1.00 0.00 N ATOM 107 CA LEU A 10 -2.169 -1.637 -5.673 1.00 0.00 C ATOM 108 C LEU A 10 -0.846 -1.872 -4.919 1.00 0.00 C ATOM 109 O LEU A 10 -0.828 -2.625 -3.940 1.00 0.00 O ATOM 110 CB LEU A 10 -2.905 -0.411 -5.097 1.00 0.00 C ATOM 111 CG LEU A 10 -4.355 -0.193 -5.567 1.00 0.00 C ATOM 112 CD1 LEU A 10 -4.947 1.014 -4.840 1.00 0.00 C ATOM 113 CD2 LEU A 10 -4.442 0.056 -7.072 1.00 0.00 C ATOM 0 H LEU A 10 -3.706 -2.737 -4.798 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.968 -1.445 -6.727 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.908 -0.495 -4.010 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.329 0.480 -5.346 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.912 -1.102 -5.338 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.974 1.171 -5.171 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.936 0.833 -3.765 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.354 1.901 -5.065 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.484 0.204 -7.357 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.866 0.945 -7.328 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.038 -0.804 -7.607 1.00 0.00 H new ATOM 125 N LYS A 11 0.254 -1.228 -5.334 1.00 0.00 N ATOM 126 CA LYS A 11 1.585 -1.396 -4.718 1.00 0.00 C ATOM 127 C LYS A 11 2.226 -0.079 -4.278 1.00 0.00 C ATOM 128 O LYS A 11 2.003 0.971 -4.886 1.00 0.00 O ATOM 129 CB LYS A 11 2.529 -2.168 -5.655 1.00 0.00 C ATOM 130 CG LYS A 11 2.050 -3.607 -5.917 1.00 0.00 C ATOM 131 CD LYS A 11 3.154 -4.522 -6.472 1.00 0.00 C ATOM 132 CE LYS A 11 4.231 -4.824 -5.416 1.00 0.00 C ATOM 133 NZ LYS A 11 5.261 -5.761 -5.931 1.00 0.00 N ATOM 0 H LYS A 11 0.249 -0.570 -6.113 1.00 0.00 H new ATOM 0 HA LYS A 11 1.424 -1.977 -3.810 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.609 -1.637 -6.603 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.528 -2.194 -5.219 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.669 -4.031 -4.988 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.218 -3.584 -6.621 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.712 -5.456 -6.818 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.617 -4.049 -7.338 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.708 -3.894 -5.107 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.762 -5.251 -4.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.030 -5.848 -5.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.832 -6.695 -6.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.644 -5.398 -6.827 1.00 0.00 H new ATOM 147 N CYS A 12 3.062 -0.167 -3.243 1.00 0.00 N ATOM 148 CA CYS A 12 3.895 0.929 -2.748 1.00 0.00 C ATOM 149 C CYS A 12 4.940 1.368 -3.806 1.00 0.00 C ATOM 150 O CYS A 12 5.635 0.511 -4.370 1.00 0.00 O ATOM 151 CB CYS A 12 4.536 0.451 -1.445 1.00 0.00 C ATOM 152 SG CYS A 12 5.449 1.792 -0.600 1.00 0.00 S ATOM 0 H CYS A 12 3.182 -1.029 -2.710 1.00 0.00 H new ATOM 0 HA CYS A 12 3.296 1.819 -2.555 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.763 0.064 -0.781 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.216 -0.374 -1.657 1.00 0.00 H new ATOM 157 N PRO A 13 5.074 2.679 -4.099 1.00 0.00 N ATOM 158 CA PRO A 13 6.024 3.209 -5.080 1.00 0.00 C ATOM 159 C PRO A 13 7.448 3.392 -4.517 1.00 0.00 C ATOM 160 O PRO A 13 8.364 3.735 -5.270 1.00 0.00 O ATOM 161 CB PRO A 13 5.415 4.551 -5.501 1.00 0.00 C ATOM 162 CG PRO A 13 4.767 5.048 -4.211 1.00 0.00 C ATOM 163 CD PRO A 13 4.246 3.758 -3.578 1.00 0.00 C ATOM 0 HA PRO A 13 6.158 2.517 -5.912 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.174 5.243 -5.865 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.684 4.430 -6.300 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.485 5.554 -3.566 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.962 5.756 -4.409 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.310 3.806 -2.491 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.197 3.598 -3.829 1.00 0.00 H new ATOM 171 N THR A 14 7.648 3.210 -3.207 1.00 0.00 N ATOM 172 CA THR A 14 8.912 3.532 -2.516 1.00 0.00 C ATOM 173 C THR A 14 10.013 2.510 -2.833 1.00 0.00 C ATOM 174 O THR A 14 9.759 1.304 -2.893 1.00 0.00 O ATOM 175 CB THR A 14 8.712 3.645 -0.992 1.00 0.00 C ATOM 176 OG1 THR A 14 7.568 4.421 -0.684 1.00 0.00 O ATOM 177 CG2 THR A 14 9.893 4.336 -0.307 1.00 0.00 C ATOM 0 H THR A 14 6.933 2.831 -2.586 1.00 0.00 H new ATOM 0 HA THR A 14 9.234 4.503 -2.892 1.00 0.00 H new ATOM 0 HB THR A 14 8.608 2.621 -0.634 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.786 3.835 -0.609 1.00 0.00 H new ATOM 0 HG21 THR A 14 9.709 4.394 0.766 1.00 0.00 H new ATOM 0 HG22 THR A 14 10.804 3.765 -0.488 1.00 0.00 H new ATOM 0 HG23 THR A 14 10.009 5.342 -0.710 1.00 0.00 H new ATOM 185 N ASP A 15 11.255 2.967 -3.013 1.00 0.00 N ATOM 186 CA ASP A 15 12.410 2.091 -3.247 1.00 0.00 C ATOM 187 C ASP A 15 12.718 1.190 -2.031 1.00 0.00 C ATOM 188 O ASP A 15 12.608 1.611 -0.876 1.00 0.00 O ATOM 189 CB ASP A 15 13.632 2.906 -3.694 1.00 0.00 C ATOM 190 CG ASP A 15 14.201 3.820 -2.594 1.00 0.00 C ATOM 191 OD1 ASP A 15 13.626 4.910 -2.354 1.00 0.00 O ATOM 192 OD2 ASP A 15 15.248 3.471 -1.996 1.00 0.00 O ATOM 0 H ASP A 15 11.491 3.959 -3.001 1.00 0.00 H new ATOM 0 HA ASP A 15 12.151 1.415 -4.062 1.00 0.00 H new ATOM 0 HB2 ASP A 15 14.413 2.222 -4.026 1.00 0.00 H new ATOM 0 HB3 ASP A 15 13.356 3.516 -4.554 1.00 0.00 H new ATOM 197 N GLY A 16 13.072 -0.074 -2.293 1.00 0.00 N ATOM 198 CA GLY A 16 13.295 -1.107 -1.271 1.00 0.00 C ATOM 199 C GLY A 16 12.022 -1.671 -0.604 1.00 0.00 C ATOM 200 O GLY A 16 12.120 -2.629 0.168 1.00 0.00 O ATOM 0 H GLY A 16 13.215 -0.416 -3.243 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.841 -1.933 -1.728 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.937 -0.692 -0.494 1.00 0.00 H new ATOM 204 N CYS A 17 10.842 -1.116 -0.907 1.00 0.00 N ATOM 205 CA CYS A 17 9.533 -1.566 -0.429 1.00 0.00 C ATOM 206 C CYS A 17 8.854 -2.507 -1.449 1.00 0.00 C ATOM 207 O CYS A 17 9.107 -2.438 -2.657 1.00 0.00 O ATOM 208 CB CYS A 17 8.704 -0.318 -0.098 1.00 0.00 C ATOM 209 SG CYS A 17 7.349 -0.725 1.048 1.00 0.00 S ATOM 0 H CYS A 17 10.773 -0.304 -1.520 1.00 0.00 H new ATOM 0 HA CYS A 17 9.634 -2.166 0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.346 0.443 0.347 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.295 0.106 -1.015 1.00 0.00 H new ATOM 214 N ASP A 18 7.989 -3.396 -0.956 1.00 0.00 N ATOM 215 CA ASP A 18 7.242 -4.386 -1.755 1.00 0.00 C ATOM 216 C ASP A 18 5.792 -4.590 -1.254 1.00 0.00 C ATOM 217 O ASP A 18 5.127 -5.572 -1.590 1.00 0.00 O ATOM 218 CB ASP A 18 8.047 -5.698 -1.810 1.00 0.00 C ATOM 219 CG ASP A 18 7.530 -6.690 -2.869 1.00 0.00 C ATOM 220 OD1 ASP A 18 7.207 -6.264 -4.006 1.00 0.00 O ATOM 221 OD2 ASP A 18 7.490 -7.914 -2.585 1.00 0.00 O ATOM 0 H ASP A 18 7.778 -3.453 0.040 1.00 0.00 H new ATOM 0 HA ASP A 18 7.129 -4.004 -2.770 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.091 -5.466 -2.019 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.017 -6.175 -0.831 1.00 0.00 H new ATOM 226 N TYR A 19 5.292 -3.662 -0.431 1.00 0.00 N ATOM 227 CA TYR A 19 3.937 -3.688 0.128 1.00 0.00 C ATOM 228 C TYR A 19 2.847 -3.591 -0.954 1.00 0.00 C ATOM 229 O TYR A 19 2.994 -2.869 -1.947 1.00 0.00 O ATOM 230 CB TYR A 19 3.810 -2.550 1.146 1.00 0.00 C ATOM 231 CG TYR A 19 2.411 -2.325 1.698 1.00 0.00 C ATOM 232 CD1 TYR A 19 1.992 -3.018 2.849 1.00 0.00 C ATOM 233 CD2 TYR A 19 1.539 -1.408 1.073 1.00 0.00 C ATOM 234 CE1 TYR A 19 0.714 -2.779 3.391 1.00 0.00 C ATOM 235 CE2 TYR A 19 0.266 -1.159 1.619 1.00 0.00 C ATOM 236 CZ TYR A 19 -0.149 -1.840 2.785 1.00 0.00 C ATOM 237 OH TYR A 19 -1.363 -1.585 3.342 1.00 0.00 O ATOM 0 H TYR A 19 5.832 -2.852 -0.128 1.00 0.00 H new ATOM 0 HA TYR A 19 3.782 -4.649 0.618 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.483 -2.753 1.979 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.151 -1.626 0.678 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.651 -3.734 3.317 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.849 -0.896 0.174 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.394 -3.315 4.272 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.394 -0.447 1.146 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.835 -0.915 2.805 1.00 0.00 H new ATOM 247 N SER A 20 1.733 -4.288 -0.728 1.00 0.00 N ATOM 248 CA SER A 20 0.557 -4.306 -1.604 1.00 0.00 C ATOM 249 C SER A 20 -0.768 -4.384 -0.833 1.00 0.00 C ATOM 250 O SER A 20 -0.841 -4.942 0.267 1.00 0.00 O ATOM 251 CB SER A 20 0.674 -5.452 -2.619 1.00 0.00 C ATOM 252 OG SER A 20 0.756 -6.712 -1.972 1.00 0.00 O ATOM 0 H SER A 20 1.619 -4.876 0.098 1.00 0.00 H new ATOM 0 HA SER A 20 0.539 -3.355 -2.136 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.189 -5.439 -3.285 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.558 -5.302 -3.239 1.00 0.00 H new ATOM 0 HG SER A 20 0.828 -7.421 -2.645 1.00 0.00 H new ATOM 258 N THR A 21 -1.826 -3.798 -1.401 1.00 0.00 N ATOM 259 CA THR A 21 -3.173 -3.700 -0.800 1.00 0.00 C ATOM 260 C THR A 21 -4.248 -3.447 -1.872 1.00 0.00 C ATOM 261 O THR A 21 -3.954 -2.788 -2.870 1.00 0.00 O ATOM 262 CB THR A 21 -3.202 -2.574 0.253 1.00 0.00 C ATOM 263 OG1 THR A 21 -4.483 -2.443 0.825 1.00 0.00 O ATOM 264 CG2 THR A 21 -2.834 -1.196 -0.293 1.00 0.00 C ATOM 0 H THR A 21 -1.774 -3.362 -2.322 1.00 0.00 H new ATOM 0 HA THR A 21 -3.396 -4.652 -0.317 1.00 0.00 H new ATOM 0 HB THR A 21 -2.454 -2.879 0.984 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.398 -2.120 1.746 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.879 -0.462 0.512 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.824 -1.225 -0.702 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.536 -0.917 -1.079 1.00 0.00 H new ATOM 272 N PRO A 22 -5.497 -3.932 -1.723 1.00 0.00 N ATOM 273 CA PRO A 22 -6.565 -3.655 -2.688 1.00 0.00 C ATOM 274 C PRO A 22 -7.186 -2.249 -2.542 1.00 0.00 C ATOM 275 O PRO A 22 -8.017 -1.870 -3.368 1.00 0.00 O ATOM 276 CB PRO A 22 -7.593 -4.767 -2.455 1.00 0.00 C ATOM 277 CG PRO A 22 -7.466 -5.045 -0.959 1.00 0.00 C ATOM 278 CD PRO A 22 -5.973 -4.852 -0.693 1.00 0.00 C ATOM 0 HA PRO A 22 -6.177 -3.650 -3.707 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.600 -4.448 -2.722 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.371 -5.653 -3.050 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -8.072 -4.358 -0.369 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.793 -6.054 -0.708 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.804 -4.444 0.303 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.442 -5.802 -0.743 1.00 0.00 H new ATOM 286 N ASP A 23 -6.822 -1.475 -1.509 1.00 0.00 N ATOM 287 CA ASP A 23 -7.466 -0.200 -1.158 1.00 0.00 C ATOM 288 C ASP A 23 -6.533 1.023 -1.298 1.00 0.00 C ATOM 289 O ASP A 23 -5.421 1.042 -0.764 1.00 0.00 O ATOM 290 CB ASP A 23 -7.996 -0.295 0.277 1.00 0.00 C ATOM 291 CG ASP A 23 -8.940 0.865 0.597 1.00 0.00 C ATOM 292 OD1 ASP A 23 -8.422 1.947 0.947 1.00 0.00 O ATOM 293 OD2 ASP A 23 -10.176 0.700 0.473 1.00 0.00 O ATOM 0 H ASP A 23 -6.057 -1.722 -0.882 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.279 -0.040 -1.867 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.520 -1.241 0.412 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.160 -0.291 0.977 1.00 0.00 H new ATOM 298 N LYS A 24 -7.006 2.086 -1.964 1.00 0.00 N ATOM 299 CA LYS A 24 -6.225 3.318 -2.195 1.00 0.00 C ATOM 300 C LYS A 24 -5.962 4.155 -0.939 1.00 0.00 C ATOM 301 O LYS A 24 -4.981 4.898 -0.903 1.00 0.00 O ATOM 302 CB LYS A 24 -6.867 4.157 -3.315 1.00 0.00 C ATOM 303 CG LYS A 24 -8.264 4.712 -2.980 1.00 0.00 C ATOM 304 CD LYS A 24 -8.761 5.615 -4.120 1.00 0.00 C ATOM 305 CE LYS A 24 -10.157 6.201 -3.868 1.00 0.00 C ATOM 306 NZ LYS A 24 -11.235 5.182 -3.979 1.00 0.00 N ATOM 0 H LYS A 24 -7.945 2.119 -2.361 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.236 2.989 -2.513 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.206 4.991 -3.550 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.940 3.544 -4.214 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.963 3.890 -2.826 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.226 5.277 -2.049 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.053 6.431 -4.262 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.777 5.042 -5.047 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.185 6.647 -2.874 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.345 7.002 -4.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.156 5.630 -3.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.229 4.773 -4.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.075 4.429 -3.280 1.00 0.00 H new ATOM 320 N TYR A 25 -6.791 4.052 0.099 1.00 0.00 N ATOM 321 CA TYR A 25 -6.591 4.748 1.377 1.00 0.00 C ATOM 322 C TYR A 25 -5.694 3.937 2.319 1.00 0.00 C ATOM 323 O TYR A 25 -4.843 4.524 2.992 1.00 0.00 O ATOM 324 CB TYR A 25 -7.941 5.090 2.019 1.00 0.00 C ATOM 325 CG TYR A 25 -8.862 5.911 1.132 1.00 0.00 C ATOM 326 CD1 TYR A 25 -8.613 7.283 0.940 1.00 0.00 C ATOM 327 CD2 TYR A 25 -9.965 5.302 0.501 1.00 0.00 C ATOM 328 CE1 TYR A 25 -9.474 8.053 0.132 1.00 0.00 C ATOM 329 CE2 TYR A 25 -10.833 6.069 -0.298 1.00 0.00 C ATOM 330 CZ TYR A 25 -10.593 7.448 -0.482 1.00 0.00 C ATOM 331 OH TYR A 25 -11.431 8.178 -1.267 1.00 0.00 O ATOM 0 H TYR A 25 -7.633 3.476 0.079 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.072 5.686 1.181 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.447 4.163 2.290 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.762 5.638 2.944 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.760 7.747 1.413 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.144 4.245 0.631 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.278 9.105 -0.017 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.684 5.602 -0.771 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.146 7.601 -1.608 1.00 0.00 H new ATOM 341 N LYS A 26 -5.784 2.595 2.305 1.00 0.00 N ATOM 342 CA LYS A 26 -4.813 1.723 2.999 1.00 0.00 C ATOM 343 C LYS A 26 -3.399 1.902 2.434 1.00 0.00 C ATOM 344 O LYS A 26 -2.431 1.901 3.193 1.00 0.00 O ATOM 345 CB LYS A 26 -5.224 0.243 2.923 1.00 0.00 C ATOM 346 CG LYS A 26 -6.580 -0.057 3.585 1.00 0.00 C ATOM 347 CD LYS A 26 -6.878 -1.563 3.590 1.00 0.00 C ATOM 348 CE LYS A 26 -8.256 -1.821 4.214 1.00 0.00 C ATOM 349 NZ LYS A 26 -8.570 -3.274 4.269 1.00 0.00 N ATOM 0 H LYS A 26 -6.522 2.087 1.819 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.811 2.025 4.046 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.265 -0.060 1.877 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.454 -0.364 3.400 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.579 0.319 4.608 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.371 0.471 3.053 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.852 -1.951 2.572 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.109 -2.093 4.153 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.284 -1.404 5.221 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.021 -1.305 3.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.508 -3.410 4.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.568 -3.666 3.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.854 -3.762 4.843 1.00 0.00 H new ATOM 363 N LEU A 27 -3.272 2.126 1.121 1.00 0.00 N ATOM 364 CA LEU A 27 -1.996 2.456 0.480 1.00 0.00 C ATOM 365 C LEU A 27 -1.464 3.822 0.933 1.00 0.00 C ATOM 366 O LEU A 27 -0.317 3.907 1.353 1.00 0.00 O ATOM 367 CB LEU A 27 -2.151 2.387 -1.046 1.00 0.00 C ATOM 368 CG LEU A 27 -0.856 2.689 -1.827 1.00 0.00 C ATOM 369 CD1 LEU A 27 0.276 1.721 -1.482 1.00 0.00 C ATOM 370 CD2 LEU A 27 -1.129 2.578 -3.324 1.00 0.00 C ATOM 0 H LEU A 27 -4.057 2.083 0.471 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.254 1.720 0.790 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.503 1.393 -1.320 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.921 3.094 -1.354 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.545 3.696 -1.549 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.164 1.979 -2.060 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.503 1.790 -0.418 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.030 0.703 -1.722 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.214 2.791 -3.877 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.468 1.569 -3.558 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.900 3.295 -3.607 1.00 0.00 H new ATOM 382 N GLN A 28 -2.290 4.874 0.919 1.00 0.00 N ATOM 383 CA GLN A 28 -1.910 6.212 1.403 1.00 0.00 C ATOM 384 C GLN A 28 -1.440 6.203 2.863 1.00 0.00 C ATOM 385 O GLN A 28 -0.434 6.823 3.203 1.00 0.00 O ATOM 386 CB GLN A 28 -3.108 7.158 1.246 1.00 0.00 C ATOM 387 CG GLN A 28 -3.198 7.630 -0.204 1.00 0.00 C ATOM 388 CD GLN A 28 -4.476 8.419 -0.475 1.00 0.00 C ATOM 389 OE1 GLN A 28 -4.544 9.633 -0.329 1.00 0.00 O ATOM 390 NE2 GLN A 28 -5.538 7.750 -0.867 1.00 0.00 N ATOM 0 H GLN A 28 -3.247 4.824 0.570 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.067 6.555 0.803 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.028 6.647 1.531 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.999 8.014 1.912 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.333 8.251 -0.436 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.158 6.767 -0.868 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -5.487 6.739 -0.990 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.413 8.242 -1.048 1.00 0.00 H new ATOM 399 N ALA A 29 -2.131 5.439 3.704 1.00 0.00 N ATOM 400 CA ALA A 29 -1.744 5.185 5.094 1.00 0.00 C ATOM 401 C ALA A 29 -0.413 4.405 5.228 1.00 0.00 C ATOM 402 O ALA A 29 0.320 4.615 6.197 1.00 0.00 O ATOM 403 CB ALA A 29 -2.899 4.456 5.791 1.00 0.00 C ATOM 0 H ALA A 29 -2.995 4.968 3.435 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.556 6.143 5.579 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.630 4.257 6.829 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.793 5.078 5.760 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.095 3.513 5.280 1.00 0.00 H new ATOM 409 N HIS A 30 -0.048 3.565 4.251 1.00 0.00 N ATOM 410 CA HIS A 30 1.277 2.936 4.173 1.00 0.00 C ATOM 411 C HIS A 30 2.355 3.881 3.617 1.00 0.00 C ATOM 412 O HIS A 30 3.496 3.807 4.062 1.00 0.00 O ATOM 413 CB HIS A 30 1.181 1.639 3.361 1.00 0.00 C ATOM 414 CG HIS A 30 2.527 0.997 3.157 1.00 0.00 C ATOM 415 ND1 HIS A 30 3.184 0.165 4.029 1.00 0.00 N ATOM 416 CD2 HIS A 30 3.375 1.243 2.115 1.00 0.00 C ATOM 417 CE1 HIS A 30 4.403 -0.090 3.531 1.00 0.00 C ATOM 418 NE2 HIS A 30 4.589 0.567 2.362 1.00 0.00 N ATOM 0 H HIS A 30 -0.669 3.301 3.486 1.00 0.00 H new ATOM 0 HA HIS A 30 1.596 2.698 5.188 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.520 0.939 3.873 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.731 1.851 2.391 1.00 0.00 H new ATOM 0 HD1 HIS A 30 2.809 -0.197 4.906 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.154 1.851 1.250 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.136 -0.731 3.998 1.00 0.00 H new ATOM 426 N LEU A 31 2.045 4.829 2.724 1.00 0.00 N ATOM 427 CA LEU A 31 3.040 5.833 2.291 1.00 0.00 C ATOM 428 C LEU A 31 3.618 6.627 3.483 1.00 0.00 C ATOM 429 O LEU A 31 4.777 7.046 3.446 1.00 0.00 O ATOM 430 CB LEU A 31 2.450 6.809 1.256 1.00 0.00 C ATOM 431 CG LEU A 31 1.853 6.200 -0.025 1.00 0.00 C ATOM 432 CD1 LEU A 31 1.426 7.317 -0.979 1.00 0.00 C ATOM 433 CD2 LEU A 31 2.819 5.279 -0.765 1.00 0.00 C ATOM 0 H LEU A 31 1.128 4.927 2.289 1.00 0.00 H new ATOM 0 HA LEU A 31 3.852 5.275 1.824 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.671 7.392 1.747 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.235 7.507 0.964 1.00 0.00 H new ATOM 0 HG LEU A 31 1.000 5.600 0.292 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.004 6.881 -1.884 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.677 7.943 -0.494 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.293 7.925 -1.239 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.334 4.885 -1.658 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.708 5.840 -1.053 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.106 4.454 -0.113 1.00 0.00 H new ATOM 445 N LYS A 32 2.845 6.768 4.574 1.00 0.00 N ATOM 446 CA LYS A 32 3.276 7.404 5.832 1.00 0.00 C ATOM 447 C LYS A 32 4.429 6.666 6.524 1.00 0.00 C ATOM 448 O LYS A 32 5.247 7.321 7.167 1.00 0.00 O ATOM 449 CB LYS A 32 2.098 7.543 6.818 1.00 0.00 C ATOM 450 CG LYS A 32 0.782 8.099 6.252 1.00 0.00 C ATOM 451 CD LYS A 32 0.929 9.428 5.494 1.00 0.00 C ATOM 452 CE LYS A 32 -0.414 9.937 4.948 1.00 0.00 C ATOM 453 NZ LYS A 32 -1.318 10.432 6.022 1.00 0.00 N ATOM 0 H LYS A 32 1.881 6.435 4.607 1.00 0.00 H new ATOM 0 HA LYS A 32 3.641 8.391 5.548 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.896 6.561 7.246 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.415 8.189 7.637 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.347 7.358 5.581 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.078 8.238 7.072 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.356 10.178 6.159 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.629 9.298 4.669 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.231 10.740 4.234 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.909 9.133 4.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.209 10.763 5.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.517 9.661 6.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.860 11.218 6.526 1.00 0.00 H new ATOM 467 N VAL A 33 4.554 5.338 6.382 1.00 0.00 N ATOM 468 CA VAL A 33 5.584 4.548 7.094 1.00 0.00 C ATOM 469 C VAL A 33 7.007 4.954 6.699 1.00 0.00 C ATOM 470 O VAL A 33 7.938 4.846 7.495 1.00 0.00 O ATOM 471 CB VAL A 33 5.397 3.020 6.935 1.00 0.00 C ATOM 472 CG1 VAL A 33 3.960 2.556 7.163 1.00 0.00 C ATOM 473 CG2 VAL A 33 5.967 2.396 5.659 1.00 0.00 C ATOM 0 H VAL A 33 3.952 4.780 5.777 1.00 0.00 H new ATOM 0 HA VAL A 33 5.443 4.784 8.149 1.00 0.00 H new ATOM 0 HB VAL A 33 6.019 2.637 7.744 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.902 1.475 7.036 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.649 2.819 8.174 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.302 3.042 6.443 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.775 1.323 5.661 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.491 2.848 4.789 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.042 2.572 5.617 1.00 0.00 H new ATOM 483 N HIS A 34 7.165 5.483 5.484 1.00 0.00 N ATOM 484 CA HIS A 34 8.436 5.906 4.898 1.00 0.00 C ATOM 485 C HIS A 34 8.859 7.339 5.296 1.00 0.00 C ATOM 486 O HIS A 34 9.876 7.841 4.811 1.00 0.00 O ATOM 487 CB HIS A 34 8.348 5.679 3.381 1.00 0.00 C ATOM 488 CG HIS A 34 8.060 4.235 3.028 1.00 0.00 C ATOM 489 ND1 HIS A 34 8.913 3.176 3.231 1.00 0.00 N ATOM 490 CD2 HIS A 34 6.881 3.717 2.558 1.00 0.00 C ATOM 491 CE1 HIS A 34 8.274 2.047 2.899 1.00 0.00 C ATOM 492 NE2 HIS A 34 7.036 2.316 2.425 1.00 0.00 N ATOM 0 H HIS A 34 6.376 5.634 4.856 1.00 0.00 H new ATOM 0 HA HIS A 34 9.245 5.299 5.306 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.565 6.314 2.966 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.286 5.984 2.916 1.00 0.00 H new ATOM 0 HD1 HIS A 34 9.871 3.240 3.576 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.988 4.280 2.329 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.691 1.055 2.997 1.00 0.00 H new ATOM 500 N THR A 35 8.106 7.998 6.190 1.00 0.00 N ATOM 501 CA THR A 35 8.439 9.318 6.767 1.00 0.00 C ATOM 502 C THR A 35 8.154 9.413 8.277 1.00 0.00 C ATOM 503 O THR A 35 8.946 9.999 9.017 1.00 0.00 O ATOM 504 CB THR A 35 7.740 10.440 5.969 1.00 0.00 C ATOM 505 OG1 THR A 35 8.081 11.716 6.471 1.00 0.00 O ATOM 506 CG2 THR A 35 6.210 10.357 5.951 1.00 0.00 C ATOM 0 H THR A 35 7.226 7.622 6.543 1.00 0.00 H new ATOM 0 HA THR A 35 9.517 9.448 6.675 1.00 0.00 H new ATOM 0 HB THR A 35 8.100 10.295 4.951 1.00 0.00 H new ATOM 0 HG1 THR A 35 7.625 12.407 5.946 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.808 11.185 5.368 1.00 0.00 H new ATOM 0 HG22 THR A 35 5.902 9.413 5.501 1.00 0.00 H new ATOM 0 HG23 THR A 35 5.831 10.414 6.971 1.00 0.00 H new ATOM 514 N ALA A 36 7.088 8.775 8.776 1.00 0.00 N ATOM 515 CA ALA A 36 6.685 8.816 10.188 1.00 0.00 C ATOM 516 C ALA A 36 7.564 7.959 11.129 1.00 0.00 C ATOM 517 O ALA A 36 7.529 8.153 12.347 1.00 0.00 O ATOM 518 CB ALA A 36 5.212 8.399 10.269 1.00 0.00 C ATOM 0 H ALA A 36 6.469 8.205 8.199 1.00 0.00 H new ATOM 0 HA ALA A 36 6.826 9.836 10.546 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.884 8.420 11.308 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.606 9.090 9.683 1.00 0.00 H new ATOM 0 HB3 ALA A 36 5.097 7.390 9.873 1.00 0.00 H new ATOM 524 N LEU A 37 8.352 7.025 10.579 1.00 0.00 N ATOM 525 CA LEU A 37 9.243 6.120 11.326 1.00 0.00 C ATOM 526 C LEU A 37 10.720 6.585 11.354 1.00 0.00 C ATOM 527 O LEU A 37 11.580 5.872 11.878 1.00 0.00 O ATOM 528 CB LEU A 37 9.095 4.685 10.780 1.00 0.00 C ATOM 529 CG LEU A 37 7.665 4.105 10.801 1.00 0.00 C ATOM 530 CD1 LEU A 37 7.679 2.676 10.253 1.00 0.00 C ATOM 531 CD2 LEU A 37 7.064 4.060 12.209 1.00 0.00 C ATOM 0 H LEU A 37 8.390 6.872 9.571 1.00 0.00 H new ATOM 0 HA LEU A 37 8.930 6.140 12.370 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.459 4.667 9.753 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.743 4.027 11.359 1.00 0.00 H new ATOM 0 HG LEU A 37 7.054 4.765 10.185 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.668 2.270 10.270 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.051 2.683 9.228 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.329 2.056 10.870 1.00 0.00 H new ATOM 0 HD21 LEU A 37 6.058 3.643 12.162 1.00 0.00 H new ATOM 0 HD22 LEU A 37 7.686 3.435 12.850 1.00 0.00 H new ATOM 0 HD23 LEU A 37 7.020 5.069 12.618 1.00 0.00 H new ATOM 543 N ASP A 38 11.027 7.765 10.798 1.00 0.00 N ATOM 544 CA ASP A 38 12.375 8.368 10.766 1.00 0.00 C ATOM 545 C ASP A 38 12.876 8.852 12.147 1.00 0.00 C ATOM 546 O ASP A 38 12.113 9.530 12.875 1.00 0.00 O ATOM 547 CB ASP A 38 12.397 9.510 9.733 1.00 0.00 C ATOM 548 CG ASP A 38 13.792 10.156 9.575 1.00 0.00 C ATOM 549 OD1 ASP A 38 14.685 9.531 8.951 1.00 0.00 O ATOM 550 OD2 ASP A 38 13.992 11.306 10.041 1.00 0.00 O ATOM 551 OXT ASP A 38 14.040 8.546 12.497 1.00 0.00 O ATOM 0 H ASP A 38 10.325 8.348 10.343 1.00 0.00 H new ATOM 0 HA ASP A 38 13.072 7.584 10.470 1.00 0.00 H new ATOM 0 HB2 ASP A 38 12.070 9.125 8.767 1.00 0.00 H new ATOM 0 HB3 ASP A 38 11.680 10.275 10.031 1.00 0.00 H new TER 556 ASP A 38 HETATM 557 ZN ZN A 101 6.121 1.042 1.327 1.00 0.00 ZN